REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSSKCYIQVT GMTCASCVAN IERNLRREEG IYSILVALMA GKAEVRYNPA DATA SEQUENCE VIQPPMIAEF IRELGFGATV IENIEGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 4.641 4.740 -0.165 0.000 0.000 1 N C 0.000 175.415 175.510 -0.158 0.000 0.000 1 N CA 0.000 52.976 53.050 -0.124 0.000 0.000 1 N CB 0.000 38.435 38.487 -0.087 0.000 0.000 2 S N -1.246 114.325 115.700 -0.215 0.000 3.391 2 S HA -0.311 4.178 4.470 -0.233 -0.159 0.458 2 S C -1.307 173.178 174.600 -0.192 0.000 0.812 2 S CA 1.416 59.470 58.200 -0.244 0.000 1.366 2 S CB -1.050 61.949 63.200 -0.335 0.000 0.943 2 S HN 0.383 8.612 8.310 -0.235 -0.059 0.680 3 S N 0.314 115.895 115.700 -0.199 0.000 2.732 3 S HA 0.290 4.769 4.470 0.014 0.000 0.293 3 S C -1.848 172.901 174.600 0.249 0.000 1.159 3 S CA -1.586 56.620 58.200 0.009 0.000 0.847 3 S CB 2.381 65.617 63.200 0.060 0.000 1.169 3 S HN 0.345 8.424 8.310 -0.385 0.000 0.501 4 K N 1.877 122.471 120.400 0.323 0.000 2.227 4 K HA 0.360 5.072 4.320 0.357 -0.178 0.280 4 K C -0.987 175.823 176.600 0.351 0.000 1.041 4 K CA -0.285 56.217 56.287 0.358 0.000 0.905 4 K CB 1.264 33.939 32.500 0.292 0.000 1.068 4 K HN 0.404 8.802 8.250 0.247 0.000 0.470 5 C N 5.019 124.397 119.300 0.130 0.000 2.351 5 C HA 0.248 4.621 4.460 -0.146 0.000 0.326 5 C C -1.789 173.271 174.990 0.116 0.000 1.272 5 C CA -2.146 56.753 59.018 -0.198 0.000 1.650 5 C CB 1.529 28.722 27.740 -0.913 0.000 2.257 5 C HN 0.702 9.067 8.230 0.224 0.000 0.505 6 Y N 7.252 127.486 120.300 -0.109 0.000 2.320 6 Y HA 0.634 5.310 4.550 -0.038 -0.150 0.324 6 Y C -0.239 175.622 175.900 -0.065 0.000 1.190 6 Y CA -1.429 56.636 58.100 -0.058 0.000 1.215 6 Y CB 1.975 40.416 38.460 -0.032 0.000 1.221 6 Y HN 0.684 8.949 8.280 0.147 0.103 0.486 7 I N -1.901 118.712 120.570 0.073 0.000 2.894 7 I HA 0.578 4.912 4.170 0.047 -0.136 0.302 7 I C -1.719 174.419 176.117 0.034 0.000 1.188 7 I CA -1.466 59.857 61.300 0.038 0.000 1.014 7 I CB 4.633 42.641 38.000 0.014 0.000 1.242 7 I HN 0.968 9.089 8.210 0.006 0.092 0.430 8 Q N 1.299 121.122 119.800 0.039 0.000 2.394 8 Q HA 0.555 4.912 4.340 0.027 0.000 0.273 8 Q C -2.131 173.894 176.000 0.042 0.000 1.089 8 Q CA -1.877 53.947 55.803 0.034 0.000 0.812 8 Q CB 4.441 33.198 28.738 0.032 0.000 1.353 8 Q HN 0.788 9.082 8.270 0.039 0.000 0.438 9 V N -1.943 118.002 119.914 0.052 0.000 2.531 9 V HA 0.674 5.001 4.120 0.052 -0.176 0.301 9 V C -0.003 176.088 176.094 -0.005 0.000 1.034 9 V CA -3.072 59.271 62.300 0.072 0.000 0.865 9 V CB 3.251 35.204 31.823 0.216 0.000 0.995 9 V HN 0.268 8.486 8.190 0.048 0.000 0.424 10 T N 5.128 119.617 114.554 -0.109 0.000 4.280 10 T HA -0.079 4.212 4.350 -0.098 0.000 0.245 10 T C 0.506 175.014 174.700 -0.320 0.000 1.100 10 T CA -0.290 61.708 62.100 -0.169 0.000 1.137 10 T CB -1.993 66.777 68.868 -0.164 0.000 1.296 10 T HN 0.741 8.804 8.240 -0.108 0.112 0.998 11 G N 4.582 113.282 108.800 -0.167 0.000 3.584 11 G HA2 -0.108 3.825 3.960 -0.045 0.000 0.223 11 G HA3 -0.108 3.686 3.960 -0.277 0.000 0.223 11 G C 0.266 175.292 174.900 0.211 0.000 0.932 11 G CA 0.529 45.584 45.100 -0.076 0.000 1.111 11 G HN 0.263 8.457 8.290 -0.054 0.064 0.689 12 M N 0.119 119.813 119.600 0.157 0.000 2.116 12 M HA -0.384 4.209 4.480 0.188 0.000 0.255 12 M C 0.274 176.639 176.300 0.109 0.000 1.075 12 M CA 3.782 59.167 55.300 0.142 0.000 1.087 12 M CB -0.747 31.898 32.600 0.074 0.000 1.340 12 M HN -0.566 7.774 8.290 0.082 0.000 0.402 13 T N -2.605 111.997 114.554 0.081 0.000 2.946 13 T HA -0.227 4.150 4.350 0.044 0.000 0.271 13 T C 1.454 176.198 174.700 0.073 0.000 1.104 13 T CA 1.984 64.120 62.100 0.059 0.000 1.114 13 T CB -0.695 68.197 68.868 0.040 0.000 0.867 13 T HN -0.257 8.011 8.240 0.067 0.012 0.513 14 C N 3.558 122.931 119.300 0.123 0.000 2.842 14 C HA -0.067 4.447 4.460 0.091 0.000 0.472 14 C C -0.227 174.802 174.990 0.064 0.000 1.272 14 C CA 0.050 59.141 59.018 0.123 0.000 1.549 14 C CB -2.407 25.479 27.740 0.244 0.000 1.870 14 C HN 0.092 8.240 8.230 0.175 0.187 0.613 15 A N 2.966 125.809 122.820 0.039 0.000 3.014 15 A HA -0.567 3.760 4.320 0.012 0.000 0.292 15 A C 1.429 179.005 177.584 -0.013 0.000 2.512 15 A CA 3.355 55.399 52.037 0.012 0.000 0.986 15 A CB -1.549 17.456 19.000 0.009 0.000 0.692 15 A HN 0.205 8.272 8.150 0.045 0.110 0.385 16 S N 1.152 116.838 115.700 -0.023 0.000 2.423 16 S HA -0.390 4.055 4.470 -0.041 0.000 0.238 16 S C 2.037 176.580 174.600 -0.095 0.000 1.028 16 S CA 3.041 61.213 58.200 -0.046 0.000 1.000 16 S CB -0.642 62.536 63.200 -0.036 0.000 0.797 16 S HN 0.034 8.337 8.310 -0.011 0.000 0.487 17 C N 1.337 120.556 119.300 -0.135 0.000 2.398 17 C HA -0.399 3.835 4.460 -0.377 0.000 0.276 17 C C 1.863 176.691 174.990 -0.270 0.000 1.222 17 C CA 5.299 64.122 59.018 -0.325 0.000 1.746 17 C CB -1.216 26.234 27.740 -0.484 0.000 2.039 17 C HN 0.469 8.517 8.230 -0.077 0.136 0.470 18 V N 0.603 120.439 119.914 -0.130 0.000 2.295 18 V HA -0.504 3.563 4.120 -0.089 0.000 0.246 18 V C 1.437 177.485 176.094 -0.077 0.000 1.049 18 V CA 4.695 66.948 62.300 -0.079 0.000 1.024 18 V CB -0.491 31.317 31.823 -0.024 0.000 0.648 18 V HN 0.186 8.234 8.190 -0.078 0.096 0.447 19 A N -0.789 121.991 122.820 -0.067 0.000 1.940 19 A HA -0.389 4.076 4.320 -0.045 -0.171 0.219 19 A C 1.907 179.454 177.584 -0.063 0.000 1.176 19 A CA 3.209 55.213 52.037 -0.054 0.000 0.631 19 A CB -1.038 17.936 19.000 -0.043 0.000 0.814 19 A HN -0.475 7.579 8.150 -0.062 0.059 0.446 20 N N -1.201 117.447 118.700 -0.087 0.000 2.039 20 N HA -0.262 4.443 4.740 -0.058 0.000 0.193 20 N C 2.021 177.487 175.510 -0.073 0.000 1.044 20 N CA 2.684 55.683 53.050 -0.084 0.000 0.847 20 N CB -0.182 38.232 38.487 -0.123 0.000 1.030 20 N HN -0.037 8.079 8.380 -0.108 0.199 0.422 21 I N 0.602 121.112 120.570 -0.101 0.000 2.151 21 I HA -0.666 3.486 4.170 -0.031 0.000 0.243 21 I C 1.678 177.762 176.117 -0.055 0.000 1.080 21 I CA 4.930 66.191 61.300 -0.065 0.000 1.339 21 I CB -0.222 37.733 38.000 -0.075 0.000 1.039 21 I HN 0.162 8.282 8.210 -0.150 0.000 0.409 22 E N -0.459 119.707 120.200 -0.056 0.000 2.026 22 E HA -0.504 3.816 4.350 -0.051 0.000 0.206 22 E C 2.528 179.091 176.600 -0.062 0.000 1.028 22 E CA 3.511 59.880 56.400 -0.052 0.000 0.845 22 E CB -0.422 29.252 29.700 -0.043 0.000 0.772 22 E HN 0.397 8.610 8.360 -0.060 0.111 0.462 23 R N -1.931 118.537 120.500 -0.053 0.000 2.112 23 R HA -0.386 3.924 4.340 -0.050 0.000 0.242 23 R C 2.571 178.830 176.300 -0.069 0.000 1.137 23 R CA 2.575 58.645 56.100 -0.050 0.000 0.944 23 R CB -0.795 29.485 30.300 -0.033 0.000 0.857 23 R HN -0.485 7.757 8.270 -0.048 0.000 0.435 24 N N -0.487 118.179 118.700 -0.056 0.000 2.036 24 N HA -0.268 4.471 4.740 -0.002 0.000 0.195 24 N C 2.795 178.119 175.510 -0.310 0.000 1.037 24 N CA 2.599 55.610 53.050 -0.066 0.000 0.855 24 N CB -0.424 38.111 38.487 0.080 0.000 1.033 24 N HN -0.057 8.300 8.380 -0.038 0.000 0.423 25 L N -0.097 120.966 121.223 -0.266 0.000 2.042 25 L HA -0.301 3.740 4.340 -0.497 0.000 0.210 25 L C 2.256 178.984 176.870 -0.237 0.000 1.076 25 L CA 3.005 57.663 54.840 -0.303 0.000 0.749 25 L CB -0.445 41.522 42.059 -0.154 0.000 0.893 25 L HN 0.422 8.561 8.230 -0.151 0.000 0.432 26 R N -1.729 118.679 120.500 -0.153 0.000 2.103 26 R HA -0.418 3.866 4.340 -0.093 0.000 0.242 26 R C 1.852 178.071 176.300 -0.134 0.000 1.142 26 R CA 2.815 58.847 56.100 -0.113 0.000 0.960 26 R CB -0.268 29.985 30.300 -0.078 0.000 0.858 26 R HN 0.319 8.336 8.270 -0.126 0.177 0.439 27 R N -4.551 115.859 120.500 -0.150 0.000 2.189 27 R HA -0.144 4.136 4.340 -0.100 0.000 0.223 27 R C 0.624 176.829 176.300 -0.157 0.000 1.092 27 R CA 1.367 57.389 56.100 -0.129 0.000 0.989 27 R CB 0.167 30.412 30.300 -0.093 0.000 0.876 27 R HN -0.755 7.401 8.270 -0.162 0.016 0.457 28 E N -0.236 119.823 120.200 -0.235 0.000 2.373 28 E HA -0.030 4.212 4.350 -0.179 0.000 0.267 28 E C -0.492 176.018 176.600 -0.149 0.000 1.032 28 E CA -0.456 55.805 56.400 -0.231 0.000 0.889 28 E CB 1.127 30.590 29.700 -0.395 0.000 0.984 28 E HN -0.480 7.536 8.360 -0.282 0.175 0.425 29 E N 5.077 125.222 120.200 -0.092 0.000 1.858 29 E HA -0.284 3.992 4.350 -0.122 0.000 0.278 29 E C -0.811 175.739 176.600 -0.083 0.000 1.172 29 E CA 0.782 57.131 56.400 -0.086 0.000 1.127 29 E CB -0.949 28.727 29.700 -0.040 0.000 1.084 29 E HN 0.586 8.912 8.360 -0.056 0.000 0.455 30 G N 1.249 109.962 108.800 -0.145 0.000 3.259 30 G HA2 -0.180 3.710 3.960 -0.117 0.000 0.217 30 G HA3 -0.180 3.765 3.960 -0.025 0.000 0.217 30 G C -0.948 173.899 174.900 -0.088 0.000 0.993 30 G CA -0.363 44.676 45.100 -0.101 0.000 0.836 30 G HN 0.108 8.237 8.290 -0.206 0.038 0.514 31 I N 2.745 123.249 120.570 -0.112 0.000 2.396 31 I HA -0.211 4.177 4.170 0.090 -0.164 0.289 31 I C -0.683 175.356 176.117 -0.131 0.000 1.056 31 I CA 1.644 62.920 61.300 -0.040 0.000 1.365 31 I CB -0.353 37.611 38.000 -0.060 0.000 1.407 31 I HN -0.168 7.839 8.210 -0.143 0.117 0.509 32 Y N 7.867 128.162 120.300 -0.008 0.000 2.476 32 Y HA -0.037 4.502 4.550 -0.019 0.000 0.283 32 Y C 0.082 175.977 175.900 -0.008 0.000 1.109 32 Y CA 1.453 59.545 58.100 -0.013 0.000 1.246 32 Y CB 1.467 39.919 38.460 -0.013 0.000 1.068 32 Y HN 0.457 8.807 8.280 0.293 0.106 0.552 33 S N -2.017 113.769 115.700 0.144 0.000 2.537 33 S HA 0.175 4.674 4.470 0.047 0.000 0.270 33 S C -1.654 172.973 174.600 0.045 0.000 1.142 33 S CA -1.122 57.123 58.200 0.075 0.000 0.870 33 S CB 1.676 64.922 63.200 0.077 0.000 1.112 33 S HN -0.595 7.812 8.310 0.162 0.000 0.466 34 I N -0.331 120.244 120.570 0.009 0.000 3.322 34 I HA 0.114 4.273 4.170 -0.019 0.000 0.296 34 I C -1.798 174.311 176.117 -0.014 0.000 1.101 34 I CA -1.258 60.035 61.300 -0.013 0.000 1.166 34 I CB 0.010 37.993 38.000 -0.028 0.000 1.475 34 I HN 0.187 8.400 8.210 0.005 0.000 0.665 35 L N -1.185 120.021 121.223 -0.028 0.000 2.417 35 L HA 0.066 4.548 4.340 -0.055 -0.175 0.268 35 L C -1.343 175.500 176.870 -0.046 0.000 1.158 35 L CA -0.057 54.757 54.840 -0.044 0.000 0.819 35 L CB -0.184 41.850 42.059 -0.040 0.000 1.112 35 L HN -0.027 8.185 8.230 -0.031 0.000 0.458 36 V N 1.599 121.475 119.914 -0.064 0.000 2.735 36 V HA 0.065 4.158 4.120 -0.044 0.000 0.276 36 V C -1.921 174.127 176.094 -0.076 0.000 1.083 36 V CA 0.134 62.401 62.300 -0.055 0.000 0.923 36 V CB 2.133 33.932 31.823 -0.039 0.000 1.053 36 V HN -0.289 7.847 8.190 -0.090 0.000 0.471 37 A N 7.275 130.052 122.820 -0.071 0.000 2.958 37 A HA 0.342 4.630 4.320 -0.054 0.000 0.214 37 A C -0.765 176.798 177.584 -0.035 0.000 0.902 37 A CA -0.115 51.883 52.037 -0.066 0.000 1.136 37 A CB 0.257 19.190 19.000 -0.112 0.000 1.250 37 A HN 0.403 8.520 8.150 -0.055 0.000 0.497 38 L N 0.411 121.622 121.223 -0.019 0.000 2.021 38 L HA -0.449 3.897 4.340 0.010 0.000 0.215 38 L C 1.575 178.445 176.870 0.001 0.000 1.074 38 L CA 3.613 58.453 54.840 -0.000 0.000 0.760 38 L CB -0.017 42.044 42.059 0.003 0.000 0.889 38 L HN 0.308 8.524 8.230 -0.024 0.000 0.433 39 M N -1.162 118.435 119.600 -0.005 0.000 2.294 39 M HA -0.437 4.043 4.480 -0.001 0.000 0.249 39 M C 0.756 177.056 176.300 -0.000 0.000 1.068 39 M CA 2.985 58.283 55.300 -0.004 0.000 1.063 39 M CB -0.487 32.108 32.600 -0.008 0.000 1.315 39 M HN -0.004 8.280 8.290 -0.010 -0.000 0.417 40 A N -6.231 116.587 122.820 -0.003 0.000 2.469 40 A HA 0.409 4.732 4.320 0.005 0.000 0.245 40 A C -0.620 176.967 177.584 0.004 0.000 1.221 40 A CA -0.751 51.288 52.037 0.002 0.000 0.946 40 A CB 1.017 20.018 19.000 0.002 0.000 1.049 40 A HN -0.478 7.551 8.150 -0.010 0.116 0.529 41 G N -1.910 106.892 108.800 0.004 0.000 2.401 41 G HA2 -0.369 3.601 3.960 0.016 0.000 0.283 41 G HA3 -0.369 3.599 3.960 0.013 0.000 0.283 41 G C -1.433 173.469 174.900 0.004 0.000 1.117 41 G CA 0.306 45.412 45.100 0.010 0.000 1.051 41 G HN -0.196 7.950 8.290 0.001 0.145 0.510 42 K N -1.026 119.364 120.400 -0.017 0.000 2.399 42 K HA 0.541 4.942 4.320 -0.014 -0.089 0.260 42 K C -2.445 174.114 176.600 -0.067 0.000 1.049 42 K CA -1.719 54.542 56.287 -0.042 0.000 0.890 42 K CB 4.121 36.570 32.500 -0.085 0.000 1.430 42 K HN -0.122 7.982 8.250 -0.023 0.132 0.459 43 A N -2.960 119.797 122.820 -0.105 0.000 2.486 43 A HA 0.377 4.637 4.320 -0.100 0.000 0.300 43 A C -3.166 174.299 177.584 -0.200 0.000 1.048 43 A CA -0.443 51.530 52.037 -0.107 0.000 0.696 43 A CB 2.867 21.846 19.000 -0.036 0.000 1.278 43 A HN 0.663 8.746 8.150 -0.112 0.000 0.405 44 E N 5.271 125.353 120.200 -0.196 0.000 2.373 44 E HA 0.423 4.796 4.350 -0.226 -0.159 0.251 44 E C -1.279 175.287 176.600 -0.058 0.000 0.923 44 E CA -1.085 55.181 56.400 -0.224 0.000 0.798 44 E CB 2.934 32.409 29.700 -0.376 0.000 1.303 44 E HN 0.307 8.665 8.360 -0.136 -0.080 0.412 45 V N 6.817 126.736 119.914 0.008 0.000 2.481 45 V HA 0.244 4.513 4.120 0.046 -0.121 0.286 45 V C -2.287 173.914 176.094 0.179 0.000 1.042 45 V CA -2.180 60.161 62.300 0.068 0.000 0.928 45 V CB 2.694 34.547 31.823 0.049 0.000 0.986 45 V HN 0.949 9.144 8.190 0.008 0.000 0.462 46 R N 9.031 129.640 120.500 0.181 0.000 2.242 46 R HA 0.454 5.147 4.340 0.284 -0.183 0.334 46 R C -1.074 175.406 176.300 0.301 0.000 1.071 46 R CA -0.664 55.578 56.100 0.237 0.000 0.922 46 R CB 0.307 30.701 30.300 0.156 0.000 1.023 46 R HN 0.588 8.819 8.270 0.132 0.119 0.458 47 Y N 4.938 125.305 120.300 0.113 0.000 2.602 47 Y HA 0.566 5.321 4.550 0.123 -0.131 0.342 47 Y C -2.647 173.334 175.900 0.136 0.000 1.029 47 Y CA -4.127 54.041 58.100 0.114 0.000 1.080 47 Y CB 2.966 41.468 38.460 0.069 0.000 1.284 47 Y HN 1.057 9.621 8.280 0.473 0.000 0.485 48 N N -0.169 118.375 118.700 -0.260 0.000 2.762 48 N HA 0.397 5.017 4.740 -0.338 -0.082 0.252 48 N C -2.050 173.349 175.510 -0.185 0.000 1.269 48 N CA -3.199 49.721 53.050 -0.215 0.000 0.799 48 N CB 1.685 40.233 38.487 0.102 0.000 1.173 48 N HN 0.277 8.644 8.380 -0.022 0.000 0.516 49 P HA 0.117 4.561 4.420 0.039 0.000 0.241 49 P C -1.847 175.439 177.300 -0.023 0.000 1.760 49 P CA -0.057 63.005 63.100 -0.064 0.000 1.081 49 P CB -1.251 30.458 31.700 0.014 0.000 1.975 50 A N 2.446 125.263 122.820 -0.006 0.000 1.803 50 A HA 0.099 4.426 4.320 0.011 0.000 0.202 50 A C 0.248 177.844 177.584 0.021 0.000 1.802 50 A CA 0.595 52.636 52.037 0.007 0.000 1.096 50 A CB 1.297 20.297 19.000 0.000 0.000 1.046 50 A HN 0.553 8.644 8.150 -0.004 0.057 0.568 51 V N 0.147 120.072 119.914 0.020 0.000 2.256 51 V HA -0.365 3.769 4.120 0.023 0.000 0.240 51 V C 1.418 177.537 176.094 0.041 0.000 1.036 51 V CA 3.157 65.471 62.300 0.024 0.000 1.008 51 V CB 0.419 32.249 31.823 0.012 0.000 0.648 51 V HN -0.355 7.843 8.190 0.013 0.000 0.453 52 I N -2.339 118.261 120.570 0.050 0.000 2.163 52 I HA -0.297 3.916 4.170 0.072 0.000 0.240 52 I C -1.230 174.948 176.117 0.102 0.000 1.081 52 I CA 1.604 62.950 61.300 0.077 0.000 1.353 52 I CB 0.868 38.916 38.000 0.079 0.000 1.054 52 I HN -0.211 8.021 8.210 0.036 0.000 0.407 53 Q N -5.799 114.075 119.800 0.122 0.000 3.149 53 Q HA -0.158 4.272 4.340 0.151 0.000 0.055 53 Q C -1.325 174.772 176.000 0.162 0.000 1.662 53 Q CA -0.034 55.851 55.803 0.136 0.000 0.281 53 Q CB -1.978 26.816 28.738 0.094 0.000 0.584 53 Q HN 0.012 8.355 8.270 0.122 0.000 0.322 54 P HA -0.126 4.365 4.420 0.119 0.000 0.215 54 P C -0.288 177.054 177.300 0.069 0.000 1.157 54 P CA 3.799 66.966 63.100 0.112 0.000 0.874 54 P CB -1.784 29.948 31.700 0.053 0.000 0.790 55 P HA -0.189 4.259 4.420 0.046 0.000 0.216 55 P C 1.549 178.897 177.300 0.081 0.000 1.150 55 P CA 2.883 66.018 63.100 0.059 0.000 0.837 55 P CB -0.713 31.017 31.700 0.050 0.000 0.786 56 M N -2.717 116.945 119.600 0.103 0.000 2.175 56 M HA -0.353 4.195 4.480 0.114 0.000 0.264 56 M C 2.382 178.806 176.300 0.206 0.000 1.063 56 M CA 3.972 59.356 55.300 0.139 0.000 1.119 56 M CB -0.294 32.392 32.600 0.145 0.000 1.377 56 M HN -0.426 7.808 8.290 0.104 0.118 0.415 57 I N 0.176 120.845 120.570 0.165 0.000 2.118 57 I HA -0.627 3.644 4.170 0.168 0.000 0.241 57 I C 1.956 178.165 176.117 0.153 0.000 1.070 57 I CA 3.952 65.339 61.300 0.145 0.000 1.327 57 I CB -0.737 37.308 38.000 0.074 0.000 1.034 57 I HN -0.695 7.521 8.210 0.137 0.076 0.405 58 A N -1.414 121.466 122.820 0.099 0.000 1.865 58 A HA -0.413 3.955 4.320 0.081 0.000 0.217 58 A C 2.135 179.783 177.584 0.106 0.000 1.191 58 A CA 3.340 55.428 52.037 0.085 0.000 0.623 58 A CB -1.046 17.985 19.000 0.051 0.000 0.826 58 A HN -0.173 8.023 8.150 0.077 0.000 0.444 59 E N -0.772 119.486 120.200 0.098 0.000 2.065 59 E HA -0.408 3.968 4.350 0.043 0.000 0.201 59 E C 2.406 179.051 176.600 0.074 0.000 1.016 59 E CA 3.254 59.693 56.400 0.065 0.000 0.818 59 E CB -0.334 29.390 29.700 0.038 0.000 0.749 59 E HN 0.045 8.356 8.360 0.096 0.106 0.453 60 F N -1.739 118.225 119.950 0.024 0.000 2.115 60 F HA -0.344 4.192 4.527 0.016 0.000 0.300 60 F C 1.931 177.744 175.800 0.022 0.000 1.092 60 F CA 3.742 61.753 58.000 0.019 0.000 1.245 60 F CB -0.025 38.984 39.000 0.016 0.000 0.995 60 F HN 0.125 8.594 8.300 0.281 0.000 0.481 61 I N -2.739 117.981 120.570 0.249 0.000 2.233 61 I HA -0.594 3.683 4.170 0.178 0.000 0.243 61 I C 1.868 178.081 176.117 0.159 0.000 1.093 61 I CA 3.279 64.688 61.300 0.182 0.000 1.380 61 I CB -0.182 37.911 38.000 0.155 0.000 1.067 61 I HN -0.623 7.578 8.210 0.227 0.145 0.413 62 R N -0.128 120.447 120.500 0.125 0.000 2.159 62 R HA -0.289 4.336 4.340 0.135 -0.204 0.237 62 R C 3.032 179.375 176.300 0.071 0.000 1.131 62 R CA 3.129 59.288 56.100 0.100 0.000 0.982 62 R CB -0.393 29.944 30.300 0.061 0.000 0.868 62 R HN -0.085 8.186 8.270 0.115 0.069 0.453 63 E N -1.018 119.199 120.200 0.027 0.000 2.114 63 E HA -0.304 4.027 4.350 -0.032 0.000 0.199 63 E C 1.747 178.361 176.600 0.023 0.000 1.008 63 E CA 2.627 59.015 56.400 -0.019 0.000 0.810 63 E CB -0.369 29.262 29.700 -0.114 0.000 0.739 63 E HN -0.080 8.280 8.360 0.020 0.012 0.456 64 L N -8.142 113.119 121.223 0.062 0.000 2.672 64 L HA 0.248 4.617 4.340 0.049 0.000 0.236 64 L C 0.558 177.547 176.870 0.199 0.000 1.186 64 L CA -0.435 54.452 54.840 0.077 0.000 0.977 64 L CB -0.983 41.075 42.059 -0.002 0.000 1.203 64 L HN -0.731 7.539 8.230 0.080 0.008 0.448 65 G N -1.623 107.282 108.800 0.176 0.000 2.162 65 G HA2 -0.406 3.608 3.960 0.091 0.000 0.260 65 G HA3 -0.406 3.643 3.960 0.148 0.000 0.260 65 G C -0.204 174.810 174.900 0.191 0.000 0.976 65 G CA 0.451 45.648 45.100 0.161 0.000 0.655 65 G HN 0.014 8.170 8.290 0.118 0.205 0.533 66 F N 1.609 121.565 119.950 0.010 0.000 2.427 66 F HA 0.000 4.532 4.527 0.009 0.000 0.352 66 F C 0.526 176.332 175.800 0.011 0.000 1.100 66 F CA -0.576 57.431 58.000 0.012 0.000 1.191 66 F CB 0.471 39.482 39.000 0.017 0.000 1.128 66 F HN -0.976 7.526 8.300 0.428 0.055 0.533 67 G N 3.729 112.432 108.800 -0.163 0.000 2.865 67 G HA2 -0.007 3.932 3.960 -0.033 0.000 0.292 67 G HA3 -0.007 3.883 3.960 -0.116 0.000 0.292 67 G C -1.975 172.909 174.900 -0.025 0.000 0.800 67 G CA -0.684 44.368 45.100 -0.080 0.000 1.838 67 G HN 0.279 8.327 8.290 -0.403 0.000 0.535 68 A N 5.914 128.759 122.820 0.041 0.000 2.354 68 A HA 0.637 5.166 4.320 0.064 -0.170 0.269 68 A C -1.055 176.547 177.584 0.031 0.000 1.109 68 A CA -0.628 51.444 52.037 0.058 0.000 0.800 68 A CB 1.529 20.582 19.000 0.089 0.000 1.045 68 A HN -0.240 7.912 8.150 0.058 0.032 0.489 69 T N 2.723 117.294 114.554 0.027 0.000 2.916 69 T HA 0.379 4.739 4.350 0.017 0.000 0.298 69 T C -1.952 172.762 174.700 0.023 0.000 1.031 69 T CA -2.109 60.003 62.100 0.019 0.000 0.993 69 T CB 2.565 71.440 68.868 0.012 0.000 1.045 69 T HN 0.486 8.747 8.240 0.034 0.000 0.454 70 V N 7.526 127.449 119.914 0.014 0.000 2.604 70 V HA 0.418 4.655 4.120 0.012 -0.110 0.305 70 V C -1.801 174.292 176.094 -0.002 0.000 1.043 70 V CA -2.167 60.135 62.300 0.004 0.000 0.888 70 V CB 2.740 34.556 31.823 -0.011 0.000 0.995 70 V HN 0.291 8.487 8.190 0.011 0.000 0.429 71 I N 7.471 128.041 120.570 -0.000 0.000 2.563 71 I HA 0.265 4.421 4.170 -0.023 0.000 0.276 71 I C -1.595 174.491 176.117 -0.053 0.000 1.074 71 I CA -0.783 60.508 61.300 -0.014 0.000 1.124 71 I CB 1.441 39.446 38.000 0.010 0.000 1.225 71 I HN 0.955 9.069 8.210 0.012 0.103 0.482 72 E N 7.569 127.720 120.200 -0.081 0.000 2.376 72 E HA -0.168 4.065 4.350 -0.196 0.000 0.266 72 E C -1.013 175.554 176.600 -0.055 0.000 1.009 72 E CA 0.837 57.174 56.400 -0.104 0.000 0.902 72 E CB 0.293 29.955 29.700 -0.063 0.000 0.972 72 E HN 0.356 8.681 8.360 -0.058 0.000 0.439 73 N N 6.316 124.992 118.700 -0.041 0.000 2.176 73 N HA 0.078 4.754 4.740 -0.106 0.000 0.187 73 N C -0.519 174.989 175.510 -0.004 0.000 1.043 73 N CA 2.140 55.153 53.050 -0.061 0.000 0.851 73 N CB 1.043 39.471 38.487 -0.099 0.000 1.018 73 N HN 0.335 8.705 8.380 -0.016 0.000 0.436 74 I N -2.708 117.896 120.570 0.056 0.000 2.857 74 I HA 0.082 4.287 4.170 0.057 0.000 0.304 74 I C -1.411 174.767 176.117 0.101 0.000 1.643 74 I CA -0.498 60.838 61.300 0.060 0.000 0.942 74 I CB 1.739 39.752 38.000 0.022 0.000 1.368 74 I HN -0.534 7.740 8.210 0.106 0.000 0.583 75 E N 2.059 122.299 120.200 0.067 0.000 2.516 75 E HA -0.036 4.352 4.350 0.063 0.000 0.199 75 E C -1.278 175.322 176.600 -0.000 0.000 1.069 75 E CA 0.837 57.260 56.400 0.038 0.000 0.876 75 E CB -0.045 29.664 29.700 0.015 0.000 0.843 75 E HN 0.332 8.721 8.360 0.048 0.000 0.530 76 G N -3.859 104.950 108.800 0.014 0.000 1.959 76 G HA2 -0.005 3.954 3.960 -0.003 0.000 0.289 76 G HA3 -0.005 3.943 3.960 -0.021 0.000 0.289 76 G C -2.017 172.885 174.900 0.003 0.000 1.705 76 G CA -0.277 44.821 45.100 -0.003 0.000 0.913 76 G HN -0.353 7.867 8.290 0.031 0.089 0.686 77 R N 0.000 120.505 120.500 0.009 0.000 0.000 77 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 77 R CA 0.000 56.102 56.100 0.004 0.000 0.000 77 R CB 0.000 30.301 30.300 0.002 0.000 0.000 77 R HN 0.000 8.280 8.270 0.016 0.000 0.000